Parameters generated with charm.build on HTMD

[H-EKE]

Hi,

I am using HTMD version (2.3.8) and python 3.10 , to build a system; for running a MD using charm.

from htmd.ui import *
from moleculekit.util import maxDistance
topos_charmm  = charmm.defaultTopo() 
params_charmm = charmm.defaultParam()

prot = Molecule("protein.pdb")
prot.set('segid', 'W', sel='water')
caps = {'A': ['first ACE', 'last CT3'], 'B': ['first ACE', 'last CT3']}
mol = Molecule(name='complex')
mol.append(prot)
D = maxDistance(mol); print(D)
D += 10
smol = solvate(mol, minmax=[[-D, -D, -D],[D, D, D]])

bmol_charmm = charmm.build(smol,caps=caps, topo=topos_charmm, param=params_charmm, saltconc=0.15, outdir='./input')

My problem comes when I submit the system to equilibration with ACEMD

#
barostat                off
barostatpressure        1.01325
boxsize                 82.07099914550781 82.05400085449219 82.06999969482422
coordinates             structure.pdb
cutoff                  9
minimize                1000
parameters              parameters
pme                     on
restart                 off
slowperiod              1
structure               structure.psf
switchdistance          7.5
switching               on
temperature             310
thermostat              on
thermostatdamping       1
thermostattemperature   310
timestep                2
trajectoryfile          output.xtc
trajectoryperiod        25000
atomRestraint           "protein and name CA" setpoints 1@0
atomRestraint           "protein and noh and not name CA" setpoints 0.1@0
run                     500000

I get the following error

ERROR: syntax error in file "parameters", line number 15733: syntax error in CHARMM nbfix
ERROR: /home/user/mambaforge/conda-bld/acemd_1688976987837/work/src/mdsim/forcefield.cpp line 160: Cannot read
: parameters

Before I was giving manually the toppar files and never had this problem. Is there something th parameters.zip at I am missing?

Thanks in advance!